methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate

C24H21Cl3N4O3 — CID 178028996

IUPACmethyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCOc1ccc(-c2nc3c(Cl)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl3N4O3/c1-14(24(32)33-2)8-9-34-17-6-7-18(19(26)11-17)22-30-20-21(27)28-13-29-23(20)31(22)12-15-4-3-5-16(25)10-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t14-/m0/s1
InChIKeyZKKZNUBELKOREH-AWEZNQCLSA-N
MW519.82 g/mol
LogP6.08
Rot. Bonds8

About methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate

methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate (PubChem CID 178028996) has the molecular formula C24H21Cl3N4O3 and a molecular weight of 519.82 g/mol. Its IUPAC name is methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate
PubChem CID178028996
Molecular FormulaC24H21Cl3N4O3
Molecular Weight519.82 g/mol
Exact Mass518.07
IUPAC Namemethyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCOc1ccc(-c2nc3c(Cl)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl3N4O3/c1-14(24(32)33-2)8-9-34-17-6-7-18(19(26)11-17)22-30-20-21(27)28-13-29-23(20)31(22)12-15-4-3-5-16(25)10-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t14-/m0/s1
InChIKeyZKKZNUBELKOREH-AWEZNQCLSA-N
XLogP6.08
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate?
The IUPAC name of methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate (CID 178028996) is methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate?
The canonical SMILES for methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate is COC(=O)[C@@H](C)CCOc1ccc(-c2nc3c(Cl)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate?
The InChIKey is ZKKZNUBELKOREH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21Cl3N4O3/c1-14(24(32)33-2)8-9-34-17-6-7-18(19(26)11-17)22-30-20-21(27)28-13-29-23(20)31(22)12-15-4-3-5-16(25)10-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate?
methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate has a molecular weight of 519.82 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 178028996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).